Electronic Structure Calculations in Molecules

  • Natalya A. Zimbovskaya
Part of the Springer Tracts in Modern Physics book series (STMP, volume 254)


Electronic structure calculations are commonly recognized as the indispensable basis for studies of important observable properties in the variety of materials. These calculations are widely used in condensed matter physics and quantum chemistry, providing useful predictions for solids and solid surfaces nanostructures, molecules, and atoms. Correspondingly, a great number of computational methods and approaches were developed to carry out the electron structure calculations. Even a brief description of these methods is far beyond the scope of the present work.


Lower Unoccupied Molecular Orbital Generalize Gradient Approximation Electron Density Distribution Electron Structure Calculation Sham Equation 
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© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Natalya A. Zimbovskaya
    • 1
  1. 1.Department of Physics and ElectronicsUniversity of Puerto Rico at HumacaoHumacaoUSA

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